5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid

Formula:C17H12N2O7 Mutagenic:none Tumorigenic:none Reproductive Effective:none 5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid is a drug-like molecule.

MolName	5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid
MolecularFormula	C17H12N2O7
Smiles	[O-][N+](c1ccc(/C=C/C(Nc2cc(C(O)=O)cc(C(O)=O)c2)=O)cc1)=O
InChI	InChI=1S/C17H12N2O7/c20-15(6-3-10-1-4-14(5-2-10)19(25)26)18-13-8-11(16(21)22)7-12(9-13)17(23)24/h1-9H,(H,18,20)(H,21,22)(H,23,24)
InChIK	ZYPNSCVSZSUYCT-UHFFFAOYSA-N
TotalMolweight	356.289
Molweight	356.289
MonoisotopicMass	356.064453
CLogP	1.1849
CLogS	-3.984
H Acceptors	9
H Donors	3
TotalSurfaceArea	260.6
Relative PSA	0.41136
PolarSurfaceArea	149.52
Druglikeness	-5.5375
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	aromatic nitro
Shape Index	0.57692
Fragments	1
Non HAtoms	26
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
Symmetricatoms	7
Amides	1
AcidicOxygens	3
StereoCon

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